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BDBM17945

E3L000252
Internal ID: BDB000252
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000252/BDB000252.sdf
Basic Properties
Compound ID
E3L000252
Internal ID
BDB000252
Molecular formula
C29H49N3O6
Molecular weight
535.726000
Exact mass
535.362136
XLogP
3.4743
TPSA
123.3500
HBA / HBD
7 / 3
Rotatable bonds
16
Heavy atoms / rings
38 / 2
Activity summary
IC50 unknown 0.10000000 nM
1 activity record(s) imported
InChIKey
QQNIINAKKJDPJB-LCXINAFSSA-N
SMILES
CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](COCOC)Oc2ccccc21)C(C)C
Aliases
BDBM17945 (preferred) (2S,4S,5S)-5-amino-N-butyl-4-hydroxy-9-[(2S)-2-[(methoxymethoxy)methyl]-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-7,7-dimethyl-9-oxo-2-(propan-2-yl)nonanamide (source_name) BDBM17945 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM17945 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17945 Open - 10.1016/S1074-5521(00)00134-4 PMID: 10903938
PubChem CID9828582 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](COCOC)Oc2ccccc21)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000252/BDB000252.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000252/BDB000252.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000252/BDB000252.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000252/BDB000252.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000252/BDB000252.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM17945 IC50 0.1 nM Very high DOI: 10.1016/S1074-5521(00)00134-4
PMID: 10903938 		1